N-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-4-amine

C16H13ClFN3S — CID 123522487

IUPACN-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESFc1ccc(Nc2ncnc3c4c(sc23)CCCC4)cc1Cl
InChIInChI=1S/C16H13ClFN3S/c17-11-7-9(5-6-12(11)18)21-16-15-14(19-8-20-16)10-3-1-2-4-13(10)22-15/h5-8H,1-4H2,(H,19,20,21)
InChIKeyYVTXNMWMZBHKBP-UHFFFAOYSA-N
MW333.82 g/mol
LogP5.11
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-4-amine

N-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 123522487) has the molecular formula C16H13ClFN3S and a molecular weight of 333.82 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID123522487
Molecular FormulaC16H13ClFN3S
Molecular Weight333.82 g/mol
Exact Mass333.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESFc1ccc(Nc2ncnc3c4c(sc23)CCCC4)cc1Cl
InChIInChI=1S/C16H13ClFN3S/c17-11-7-9(5-6-12(11)18)21-16-15-14(19-8-20-16)10-3-1-2-4-13(10)22-15/h5-8H,1-4H2,(H,19,20,21)
InChIKeyYVTXNMWMZBHKBP-UHFFFAOYSA-N
XLogP5.11
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.82
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 123522487) is N-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-4-amine is Fc1ccc(Nc2ncnc3c4c(sc23)CCCC4)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is YVTXNMWMZBHKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3S/c17-11-7-9(5-6-12(11)18)21-16-15-14(19-8-20-16)10-3-1-2-4-13(10)22-15/h5-8H,1-4H2,(H,19,20,21).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
N-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-4-amine has a molecular weight of 333.82 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 123522487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).